let create_atoms know about molecule template molecule IDs (5c003b8d) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -490,7 +490,13 @@ void CreateAtoms::command(int narg, char **arg)
		for (int i = 0; i < molcreate; i++) {
		if (tag) offset = tag[ilocal]-1;
		for (int m = 0; m < natoms; m++) {
		if (molecule_flag) molecule[ilocal] = moloffset + i+1;
		if (molecule_flag) {
		if (onemol->moleculeflag) {
		molecule[ilocal] = moloffset + i + onemol->molecule[m];
		} else {
		molecule[ilocal] = moloffset + i+1;
		}
		}
		if (molecular == 2) {
		atom->molindex[ilocal] = 0;
		atom->molatom[ilocal] = m;